4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine

C17H17F4N3O — CID 50974029

IUPAC4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
SMILESCOc1c(F)c(F)c(CN2CC=C(c3cnn(C)c3)CC2)c(F)c1F
InChIInChI=1S/C17H17F4N3O/c1-23-8-11(7-22-23)10-3-5-24(6-4-10)9-12-13(18)15(20)17(25-2)16(21)14(12)19/h3,7-8H,4-6,9H2,1-2H3
InChIKeyJBVSWVMKHHJESK-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.27
Rot. Bonds4

About 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine

4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine (PubChem CID 50974029) has the molecular formula C17H17F4N3O and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
PubChem CID50974029
Molecular FormulaC17H17F4N3O
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
SMILESCOc1c(F)c(F)c(CN2CC=C(c3cnn(C)c3)CC2)c(F)c1F
InChIInChI=1S/C17H17F4N3O/c1-23-8-11(7-22-23)10-3-5-24(6-4-10)9-12-13(18)15(20)17(25-2)16(21)14(12)19/h3,7-8H,4-6,9H2,1-2H3
InChIKeyJBVSWVMKHHJESK-UHFFFAOYSA-N
XLogP3.27
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine (CID 50974029) is 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine is COc1c(F)c(F)c(CN2CC=C(c3cnn(C)c3)CC2)c(F)c1F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine?
The InChIKey is JBVSWVMKHHJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O/c1-23-8-11(7-22-23)10-3-5-24(6-4-10)9-12-13(18)15(20)17(25-2)16(21)14(12)19/h3,7-8H,4-6,9H2,1-2H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine?
4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine has a molecular weight of 355.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-1-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 50974029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).